(E)-4-[cyclopropyl(methyl)amino]-1-[3-[[4-(3-phenoxyphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]but-2-en-1-one

C30H32N6O3 — CID 118623173

About (E)-4-[cyclopropyl(methyl)amino]-1-[3-[[4-(3-phenoxyphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]but-2-en-1-one

(E)-4-[cyclopropyl(methyl)amino]-1-[3-[[4-(3-phenoxyphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]but-2-en-1-one (PubChem CID 118623173) has the molecular formula C30H32N6O3 and a molecular weight of 524.63 g/mol. Its IUPAC name is (E)-4-[cyclopropyl(methyl)amino]-1-[3-[[4-(3-phenoxyphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]but-2-en-1-one.

Molecular Properties

• Compound Name: (E)-4-[cyclopropyl(methyl)amino]-1-[3-[[4-(3-phenoxyphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]but-2-en-1-one
• PubChem CID: 118623173
• Molecular Formula: C30H32N6O3
• Molecular Weight: 524.63 g/mol
• Exact Mass: 524.25
• IUPAC Name: (E)-4-[cyclopropyl(methyl)amino]-1-[3-[[4-(3-phenoxyphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]but-2-en-1-one
• SMILES: CN(C/C=C/C(=O)N1CCC(Nc2n[nH]c3nccc(Oc4cccc(Oc5ccccc5)c4)c23)C1)C1CC1
• InChI: InChI=1S/C30H32N6O3/c1-35(22-12-13-22)17-6-11-27(37)36-18-15-21(20-36)32-30-28-26(14-16-31-29(28)33-34-30)39-25-10-5-9-24(19-25)38-23-7-3-2-4-8-23/h2-11,14,16,19,21-22H,12-13,15,17-18,20H2,1H3,(H2,31,32,33,34)/b11-6+
• InChIKey: UKFWHTXTCOVUQO-IZZDOVSWSA-N
• XLogP: 5.21
• TPSA: 95.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.63
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-4-[cyclopropyl(methyl)amino]-1-[3-[[4-(3-phenoxyphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]but-2-en-1-one?

The IUPAC name of (E)-4-[cyclopropyl(methyl)amino]-1-[3-[[4-(3-phenoxyphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]but-2-en-1-one (CID 118623173) is (E)-4-[cyclopropyl(methyl)amino]-1-[3-[[4-(3-phenoxyphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]but-2-en-1-one.

What is the SMILES notation for (E)-4-[cyclopropyl(methyl)amino]-1-[3-[[4-(3-phenoxyphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]but-2-en-1-one?

The canonical SMILES for (E)-4-[cyclopropyl(methyl)amino]-1-[3-[[4-(3-phenoxyphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]but-2-en-1-one is CN(C/C=C/C(=O)N1CCC(Nc2n[nH]c3nccc(Oc4cccc(Oc5ccccc5)c4)c23)C1)C1CC1.

What is the InChIKey of (E)-4-[cyclopropyl(methyl)amino]-1-[3-[[4-(3-phenoxyphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]but-2-en-1-one?

The InChIKey is UKFWHTXTCOVUQO-IZZDOVSWSA-N. The full InChI is InChI=1S/C30H32N6O3/c1-35(22-12-13-22)17-6-11-27(37)36-18-15-21(20-36)32-30-28-26(14-16-31-29(28)33-34-30)39-25-10-5-9-24(19-25)38-23-7-3-2-4-8-23/h2-11,14,16,19,21-22H,12-13,15,17-18,20H2,1H3,(H2,31,32,33,34)/b11-6+.

What are the key properties of (E)-4-[cyclopropyl(methyl)amino]-1-[3-[[4-(3-phenoxyphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]but-2-en-1-one?

(E)-4-[cyclopropyl(methyl)amino]-1-[3-[[4-(3-phenoxyphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]but-2-en-1-one has a molecular weight of 524.63 g/mol, XLogP of 5.21, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[cyclopropyl(methyl)amino]-1-[3-[[4-(3-phenoxyphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 118623173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).